2-(1-benzothiophen-5-yl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C15H14N2O2S — CID 79924782

IUPAC2-(1-benzothiophen-5-yl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1C2CCCN2C(=O)CN1c1ccc2sccc2c1
InChIInChI=1S/C15H14N2O2S/c18-14-9-17(15(19)12-2-1-6-16(12)14)11-3-4-13-10(8-11)5-7-20-13/h3-5,7-8,12H,1-2,6,9H2
InChIKeyGWHCHDNSIRKYKL-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.24
Rot. Bonds1

About 2-(1-benzothiophen-5-yl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

2-(1-benzothiophen-5-yl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 79924782) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-(1-benzothiophen-5-yl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-(1-benzothiophen-5-yl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID79924782
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name2-(1-benzothiophen-5-yl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1C2CCCN2C(=O)CN1c1ccc2sccc2c1
InChIInChI=1S/C15H14N2O2S/c18-14-9-17(15(19)12-2-1-6-16(12)14)11-3-4-13-10(8-11)5-7-20-13/h3-5,7-8,12H,1-2,6,9H2
InChIKeyGWHCHDNSIRKYKL-UHFFFAOYSA-N
XLogP2.24
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-5-yl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 2-(1-benzothiophen-5-yl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 79924782) is 2-(1-benzothiophen-5-yl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 2-(1-benzothiophen-5-yl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-(1-benzothiophen-5-yl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is O=C1C2CCCN2C(=O)CN1c1ccc2sccc2c1.
What is the InChIKey of 2-(1-benzothiophen-5-yl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is GWHCHDNSIRKYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c18-14-9-17(15(19)12-2-1-6-16(12)14)11-3-4-13-10(8-11)5-7-20-13/h3-5,7-8,12H,1-2,6,9H2.
What are the key properties of 2-(1-benzothiophen-5-yl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
2-(1-benzothiophen-5-yl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 286.36 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-5-yl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 79924782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).